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CAS 1415236-88-2 Pinacol 4-(allyloxy) phenylboronic acid molecular structure lightbox
CAS RN: 1415236-88-2

Pinacol 4-(allyloxy) phenylboronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260217 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINP905427
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1415236-88-2 / 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane

Standard CAS: 1415236-88-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1415236-88-2
Multi CAS
No
Molecular Formula
C15H21BO3
Molecular Weight
260.140000
Exact Mass
260.158375
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCC=C
InChI
InChI=1S/C15H21BO3/c1-6-11-17-13-9-7-12(8-10-13)16-18-14(2,3)15(4,5)19-16/h6-10H,1,11H2,2-5H3
InChIKey
VILPUDKKKJEDSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
77.85
TPSA
27.69

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.55
Consensus LogP
2.45
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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